LiSc2IO6
Alexandria ALEXAlex-ID: agm004950892 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
LiIO3 Sc2O3
2022-07-26 20:19:17.108611
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004950892).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm004950892
data_agm004950892
_cell_length_a 5.52834
_cell_length_b 5.52842
_cell_length_c 5.77308
_cell_angle_alpha 61.38596
_cell_angle_beta 61.38949
_cell_angle_gamma 59.99072
_cell_volume 127.30783
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.80486 0.80465 0.58659 1.00000
Sc1 Sc 0.53005 0.53002 0.40982 1.00000
Sc2 Sc 0.00932 0.00942 0.97194 1.00000
I1 I 0.32202 0.32217 0.03370 1.00000
O1 O 0.63275 0.23536 0.23533 1.00000
O2 O 0.23514 0.89639 0.23550 1.00000
O3 O 0.89659 0.63266 0.23514 1.00000
O4 O 0.38737 0.69769 0.76909 1.00000
O5 O 0.69772 0.14582 0.76902 1.00000
O6 O 0.14579 0.38743 0.76906 1.00000
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